摘要 : The interactions in /aromatic /pseudo- type complexes of C2H4/C2H2/C6H6/(CH2)(3<bold>)MX </bold>(M=Cu, Ag, Au; X=F, Cl, Br, I) were researched by theoretical calculation at the wB97XD/aug-cc-pVTZ level and compared with the isomor... 展开 The interactions in /aromatic /pseudo- type complexes of C2H4/C2H2/C6H6/(CH2)(3<bold>)MX </bold>(M=Cu, Ag, Au; X=F, Cl, Br, I) were researched by theoretical calculation at the wB97XD/aug-cc-pVTZ level and compared with the isomorphous C2H4/C2H2/C6H6/(CH2)(3<bold>)HX</bold>/YX (X=F, Cl, Br; Y=Cl, Br) complexes. Results indicate that non-bonded interactions, namely /aromatic /pseudo-<bold>Cu</bold>/Ag/Au, contribute to the stability of the resulting dimers except for (CH2)(3<bold>)AuF</bold>. The interaction energies of C2H2/C2H4/C6H6/(CH2)(3<bold>)MX reduced with the decrease in electronegativity F</bold>>Cl>Br>I. The order is Au>Cu>Ag in C2H4/C2H2/C6H6<bold>MX complexes</bold>. The interaction energies are <bold>MX</bold>>aromatic <bold>MX</bold>>pseudo-<bold>MX</bold>>/aromatic /pseudo-<bold>HX</bold>/YX with the sequence Cu>Au>Ag. The charge transfer of most complexes is from the bonding orbital ((C-C)) of C-C bonds to antibonding orbital of MX monomers and occupied orbitals of the metal back-donation into the (CC)* antibonding orbital of the -system. (CH2)(3<bold>)AuF has the unique largest interaction energy </bold>(-89.31kcal/mol) with the charge transfer from because it formed two stable coordination bonds. 收起